4JVV

Crystal structure of the evolved variant of the computationally designed serine hydrolase, OSH55.4_H1, covalently bound with diisopropyl fluorophosphate (DFP), Northeast Structural Genomics Consortium (NESG) Target OR273

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-20
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97894
Spacegroup name	C 1 2 1
Unit cell lengths	70.153, 67.668, 37.537
Unit cell angles	90.00, 94.35, 90.00

Refinement procedure

Resolution	26.580 - 2.288
R-factor	0.195
Rwork	0.192
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jca
RMSD bond length	0.007
RMSD bond angle	1.193
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	BALBES
Refinement software	PHENIX (1.8.2_1296)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.288
Rmerge	0.071
Number of reflections	7903
<I/σ(I)>	23
Completeness [%]	98.8
Redundancy	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	microbatch under oil	10	277	Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution: NH4Cl 0.1M, CAPS 0.1M, PEG400 40%, microbatch under oil, temperature 277K